#------------------------------------------------------------------------------
#$Date: 2019-09-07 06:47:23 +0300 (Sat, 07 Sep 2019) $
#$Revision: 218064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021762.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021762
loop_
_publ_author_name
'Jin, Guoxia'
'Ji, Yuqi'
'Wang, Teng'
'Sun, Yanyan'
'Li, Yulong'
'Zhu, Guiying'
'Ma, Jianping'
_publ_section_title
;
Syntheses and characterization of dinuclear and tetranuclear AgI
supramolecular complexes generated from symmetric and asymmetric
molecular clips containing oxadiazole rings
;
_journal_coeditor_code YF3187
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi 10.1107/S2053229619011744
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac
'[Ag4 (C2 F3 O2)4 (C22 H15 N5 O2)2], C H2 Cl2'
_chemical_formula_moiety 'C52 H30 Ag4 F12 N10 O12, C H2 Cl2'
_chemical_formula_sum 'C53 H32 Ag4 Cl2 F12 N10 O12'
_chemical_formula_weight 1731.26
_chemical_name_systematic
;Bis(\m~3~-5-{3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl}-2-(pyridin-3-yl)-1,3,4-oxadiazole)tetra-\m~3~-trifluoroacetato-disilver(I)
dichloromethane monosolvate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary iterative
_atom_sites_solution_secondary difmap
_audit_creation_method
;
Olex2 1.2
(compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha 90.00
_cell_angle_beta 90.133(3)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 20.3700(6)
_cell_length_b 15.0076(3)
_cell_length_c 19.5451(5)
_cell_measurement_reflns_used 6547
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 71.2030
_cell_measurement_theta_min 6.3120
_cell_volume 5975.0(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9904
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Eos detector'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0338
_diffrn_reflns_av_unetI/netI 0.0286
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_h_min -22
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 20309
_diffrn_reflns_theta_full 67.05
_diffrn_reflns_theta_max 67.07
_diffrn_reflns_theta_min 3.66
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 12.145
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.26439
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.925
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description plate
_exptl_crystal_F_000 3384
_exptl_crystal_size_max 0.17
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.04
_refine_diff_density_max 1.022
_refine_diff_density_min -1.376
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.104
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 429
_refine_ls_number_reflns 5332
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.104
_refine_ls_R_factor_all 0.0683
_refine_ls_R_factor_gt 0.0501
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0938P)^2^+8.0456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1424
_refine_ls_wR_factor_ref 0.1666
_reflns_number_gt 4035
_reflns_number_total 5332
_reflns_threshold_expression >2sigma(I)
_cod_data_source_file yf3187sup1.cif
_cod_data_source_block exp_3309
_cod_database_code 2021762
_shelx_res_file
;
TITL CF solution in C2/c
CELL 1.54184 20.37005 15.00763 19.5451 90 90.1329 90
ZERR 8 0.00064 0.00032 0.00054 0 0.0029 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H Ag N O F Cl
UNIT 212 128 16 40 48 48 8
L.S. 4
PLAN 25
FREE F3 F1
FREE F4 F6
BOND $H
conf
htab 2
fmap 2
acta
SHEL 999 0.837
REM D:\data\2019benkelunwen\3309\olex2_exp_3309\exp_3309.hkl
WGHT 0.093800 8.045600
FVAR 1.24180
AG1 3 0.317379 0.235882 0.314315 11.00000 0.11873 0.04120 =
0.10512 -0.01042 0.04559 -0.01133
AG2 3 0.288581 0.322965 0.468722 11.00000 0.08055 0.07451 =
0.07154 0.01475 0.02022 0.00619
C1 1 0.183580 0.416276 0.793702 11.00000 0.10540 0.05804 =
0.05722 0.00645 0.01690 0.00075
AFIX 43
H1 2 0.167294 0.371787 0.822107 11.00000 -1.20000
AFIX 0
C2 1 0.191243 0.500477 0.819653 11.00000 0.09143 0.07297 =
0.05074 -0.00713 0.00700 -0.00571
AFIX 43
H2 2 0.181886 0.512200 0.865324 11.00000 -1.20000
AFIX 0
C3 1 0.212814 0.567018 0.777565 11.00000 0.07474 0.05792 =
0.06194 -0.01720 0.01219 -0.00535
AFIX 43
H3 2 0.215887 0.625282 0.793458 11.00000 -1.20000
AFIX 0
C4 1 0.230037 0.546379 0.710864 11.00000 0.05758 0.04412 =
0.05612 -0.00611 0.00405 0.00187
C5 1 0.221849 0.460114 0.688372 11.00000 0.08372 0.04391 =
0.05096 -0.00295 0.00814 -0.00095
AFIX 43
H5 2 0.232819 0.446274 0.643450 11.00000 -1.20000
AFIX 0
C6 1 0.255673 0.613575 0.664790 11.00000 0.05406 0.04791 =
0.04909 -0.01088 0.00492 -0.00095
C7 1 0.298638 0.665240 0.574118 11.00000 0.05354 0.04313 =
0.06619 -0.00419 0.00028 -0.00312
C8 1 0.325224 0.663448 0.505787 11.00000 0.05488 0.04504 =
0.05696 -0.00099 0.00114 -0.00026
C9 1 0.328852 0.584536 0.468817 11.00000 0.06179 0.04410 =
0.05802 0.00467 0.00365 -0.00859
AFIX 43
H9 2 0.312535 0.531934 0.487313 11.00000 -1.20000
AFIX 0
C10 1 0.356825 0.584506 0.404393 11.00000 0.05976 0.04564 =
0.05392 -0.00074 0.00402 -0.00672
C11 1 0.381297 0.662875 0.376593 11.00000 0.08757 0.05513 =
0.05452 0.00768 0.00534 -0.01143
AFIX 43
H11 2 0.400885 0.662418 0.333661 11.00000 -1.20000
AFIX 0
C12 1 0.376424 0.741649 0.413019 11.00000 0.09348 0.04428 =
0.07302 0.00558 0.00935 -0.01829
AFIX 43
H12 2 0.391500 0.794509 0.393827 11.00000 -1.20000
AFIX 0
C13 1 0.349363 0.742225 0.477564 11.00000 0.07573 0.04497 =
0.07418 -0.00233 0.00008 -0.00737
AFIX 43
H13 2 0.347197 0.795090 0.502283 11.00000 -1.20000
AFIX 0
C14 1 0.362767 0.500617 0.366271 11.00000 0.05910 0.04970 =
0.04824 0.00276 0.00637 -0.00461
C15 1 0.390401 0.418554 0.281799 11.00000 0.05714 0.04757 =
0.04891 0.00393 0.00613 -0.00076
C16 1 0.419254 0.396658 0.216135 11.00000 0.05893 0.05870 =
0.04936 0.00065 0.00798 0.00115
C17 1 0.435434 0.309788 0.199972 11.00000 0.07006 0.06401 =
0.06365 0.00115 0.01220 0.00155
AFIX 43
H17 2 0.425533 0.264093 0.230386 11.00000 -1.20000
AFIX 0
C18 1 0.466489 0.290309 0.138372 11.00000 0.06834 0.08602 =
0.06465 -0.01517 0.01204 0.00998
AFIX 43
H18 2 0.477071 0.231559 0.128031 11.00000 -1.20000
AFIX 0
C19 1 0.481970 0.357753 0.091898 11.00000 0.06133 0.10292 =
0.05507 -0.00616 0.00637 -0.00131
C20 1 0.463899 0.442691 0.108572 11.00000 0.10006 0.09756 =
0.06110 0.01422 0.02653 -0.00149
AFIX 43
H20 2 0.472128 0.488239 0.077490 11.00000 -1.20000
AFIX 0
C21 1 0.433815 0.463541 0.169948 11.00000 0.10262 0.07076 =
0.06387 0.00691 0.02979 -0.00538
AFIX 43
H21 2 0.423420 0.522409 0.180097 11.00000 -1.20000
AFIX 0
C22 1 0.516129 0.336594 0.026540 11.00000 0.08741 0.15404 =
0.07267 -0.01908 0.02630 -0.00174
AFIX 33
H22A 2 0.484547 0.317262 -0.006834 11.00000 -1.50000
H22B 2 0.547613 0.290049 0.034264 11.00000 -1.50000
H22C 2 0.538232 0.388841 0.010089 11.00000 -1.50000
AFIX 0
C23 1 0.100193 0.233471 0.344158 11.00000 0.13534 0.07929 =
0.09305 0.00217 0.00047 -0.02341
C24 1 0.160701 0.209565 0.383319 11.00000 0.08419 0.06465 =
0.07386 0.01368 0.02425 0.00429
C25 1 0.156414 0.384085 0.523689 11.00000 0.08263 0.07469 =
0.07613 0.00375 0.00867 0.02394
C26 1 0.096586 0.446083 0.528078 11.00000 0.12217 0.08564 =
0.13082 0.02077 0.04202 0.04390
C27 1 0.492068 0.987366 0.215518 10.50000 0.22087 0.14212 =
0.26267 -0.04432 0.07438 0.06119
AFIX 3
H27A 2 0.463328 0.986896 0.176548 10.50000 -1.20000
H27B 2 0.534188 0.964136 0.202768 10.50000 -1.20000
AFIX 0
CL1 7 0.459676 0.926973 0.287900 10.50000 0.23748 0.19947 =
0.27474 0.06865 -0.00201 -0.02585
CL2 7 0.500000 1.090045 0.250000 10.50000 0.25565 0.11239 =
0.37659 0.00000 -0.05239 0.00000
F1 6 0.109844 0.514493 0.565153 11.00000 0.21475 0.15633 =
0.34875 -0.11425 -0.00297 0.08033
F2 6 0.046102 0.415526 0.549427 11.00000 0.12484 0.15567 =
0.48703 0.08406 0.13469 0.06324
F3 6 0.082593 0.483753 0.473026 11.00000 0.22052 0.33339 =
0.20950 0.09676 0.03268 0.18636
F4 6 0.078278 0.312951 0.363493 11.00000 0.21885 0.12901 =
0.37982 -0.02851 -0.11937 0.06828
F5 6 0.051331 0.183464 0.347433 11.00000 0.11679 0.13382 =
0.26906 0.02844 -0.05198 -0.02894
F6 6 0.110661 0.252283 0.281839 11.00000 0.19959 0.39916 =
0.08170 0.00940 -0.01597 -0.01363
N1 4 0.361788 0.367578 0.326147 11.00000 0.06205 0.04375 =
0.05365 0.00057 0.01358 -0.00037
N2 4 0.344916 0.421277 0.381755 11.00000 0.06477 0.04880 =
0.05123 0.00091 0.01284 -0.00355
N3 4 0.295944 0.730569 0.616414 11.00000 0.07812 0.04752 =
0.06740 -0.00982 0.01076 -0.00760
N4 4 0.268143 0.696557 0.676865 11.00000 0.08046 0.04364 =
0.06662 -0.01050 0.01580 -0.00669
N6 4 0.198721 0.395632 0.728760 11.00000 0.10355 0.03966 =
0.06465 0.00393 0.01596 0.00340
O1 5 0.391891 0.503943 0.303637 11.00000 0.06942 0.04865 =
0.04845 0.00202 0.01271 -0.01048
O2 5 0.273727 0.588828 0.601181 11.00000 0.06699 0.03950 =
0.05220 -0.00797 0.00560 -0.00401
O3 5 0.209682 0.257041 0.373673 11.00000 0.08590 0.09321 =
0.09632 0.02337 0.01651 -0.00639
O4 5 0.200968 0.415048 0.489753 11.00000 0.09350 0.09288 =
0.12632 0.02693 0.02361 0.01065
O5 5 0.152817 0.148690 0.425052 11.00000 0.12406 0.10080 =
0.10052 0.03607 0.00885 -0.01573
O6 5 0.149745 0.312320 0.552109 11.00000 0.10139 0.08506 =
0.08846 0.01992 0.01157 0.02754
HKLF 4
REM CF solution in C2/c
REM R1 = 0.0501 for 4035 Fo > 4sig(Fo) and 0.0683 for all 5332 data
REM 429 parameters refined using 0 restraints
END
WGHT 0.0942 7.9580
REM Highest difference peak 1.022, deepest hole -1.376, 1-sigma level 0.100
Q1 1 0.1472 0.1406 0.2878 11.00000 0.05 1.02
Q2 1 0.2453 0.3427 0.4747 11.00000 0.05 0.75
Q3 1 0.2634 0.3657 0.4663 11.00000 0.05 0.64
Q4 1 0.1052 0.2947 0.3037 11.00000 0.05 0.59
Q5 1 0.2799 0.2757 0.4380 11.00000 0.05 0.53
Q6 1 0.2915 0.2796 0.5002 11.00000 0.05 0.53
Q7 1 0.1400 0.2011 0.4892 11.00000 0.05 0.52
Q8 1 0.3680 0.2342 0.3137 11.00000 0.05 0.49
Q9 1 0.0971 0.4432 0.6077 11.00000 0.05 0.49
Q10 1 0.2976 0.3869 0.4914 11.00000 0.05 0.49
Q11 1 0.3365 0.3288 0.4625 11.00000 0.05 0.48
Q12 1 0.0388 0.2473 0.3685 11.00000 0.05 0.48
Q13 1 0.0530 0.4106 0.4882 11.00000 0.05 0.47
Q14 1 0.2166 0.3135 0.4221 11.00000 0.05 0.43
Q15 1 0.4785 0.9166 0.2144 11.00000 0.05 0.42
Q16 1 0.5404 1.0453 0.2200 11.00000 0.05 0.39
Q17 1 0.1845 0.2935 0.3824 11.00000 0.05 0.38
Q18 1 0.0299 0.3988 0.5458 11.00000 0.05 0.34
Q19 1 0.3077 0.1798 0.2861 11.00000 0.05 0.33
Q20 1 0.1235 0.2021 0.4326 11.00000 0.05 0.32
Q21 1 0.1881 0.2269 0.3255 11.00000 0.05 0.31
Q22 1 0.3289 0.2915 0.3366 11.00000 0.05 0.31
Q23 1 0.3593 0.5416 0.3840 11.00000 0.05 0.30
Q24 1 0.3040 0.2981 0.2949 11.00000 0.05 0.30
Q25 1 0.2605 0.2410 0.3154 11.00000 0.05 0.29
REM The information below was added by Olex2.
REM
REM R1 = 0.0501 for 4035 Fo > 4sig(Fo) and 0.0683 for all 21527 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.02, deepest hole -1.38
REM Mean Shift 0, Max Shift 0.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0683
REM R1_gt = 0.0501
REM wR_ref = 0.1666
REM GOOF = 1.104
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 21527
REM Reflections_gt = 4035
REM Parameters = n/a
REM Hole = 1.02
REM Peak = -1.38
REM Flack = n/a
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ag Ag1 0.31738(3) 0.23588(3) 0.31431(3) 0.0883(2) Uani d . 1 1
Ag Ag2 0.28858(3) 0.32296(3) 0.46872(3) 0.0755(2) Uani d . 1 1
C C1 0.1836(4) 0.4163(4) 0.7937(3) 0.0735(17) Uani d . 1 1
H H1 0.1673 0.3718 0.8221 0.088 Uiso calc R 1 1
C C2 0.1912(4) 0.5005(4) 0.8197(3) 0.0717(16) Uani d . 1 1
H H2 0.1819 0.5122 0.8653 0.086 Uiso calc R 1 1
C C3 0.2128(3) 0.5670(4) 0.7776(3) 0.0648(14) Uani d . 1 1
H H3 0.2159 0.6253 0.7935 0.078 Uiso calc R 1 1
C C4 0.2300(3) 0.5464(3) 0.7109(3) 0.0526(12) Uani d . 1 1
C C5 0.2218(3) 0.4601(3) 0.6884(3) 0.0595(14) Uani d . 1 1
H H5 0.2328 0.4463 0.6435 0.071 Uiso calc R 1 1
C C6 0.2557(3) 0.6136(3) 0.6648(3) 0.0503(11) Uani d . 1 1
C C7 0.2986(3) 0.6652(3) 0.5741(3) 0.0543(12) Uani d . 1 1
C C8 0.3252(3) 0.6634(3) 0.5058(3) 0.0523(12) Uani d . 1 1
C C9 0.3289(3) 0.5845(3) 0.4688(3) 0.0546(12) Uani d . 1 1
H H9 0.3125 0.5319 0.4873 0.066 Uiso calc R 1 1
C C10 0.3568(3) 0.5845(3) 0.4044(3) 0.0531(12) Uani d . 1 1
C C11 0.3813(3) 0.6629(4) 0.3766(3) 0.0657(15) Uani d . 1 1
H H11 0.4009 0.6624 0.3337 0.079 Uiso calc R 1 1
C C12 0.3764(4) 0.7416(4) 0.4130(3) 0.0702(16) Uani d . 1 1
H H12 0.3915 0.7945 0.3938 0.084 Uiso calc R 1 1
C C13 0.3494(3) 0.7422(4) 0.4776(3) 0.0650(15) Uani d . 1 1
H H13 0.3472 0.7951 0.5023 0.078 Uiso calc R 1 1
C C14 0.3628(3) 0.5006(3) 0.3663(3) 0.0523(12) Uani d . 1 1
C C15 0.3904(3) 0.4186(3) 0.2818(3) 0.0512(11) Uani d . 1 1
C C16 0.4193(3) 0.3967(4) 0.2161(3) 0.0557(12) Uani d . 1 1
C C17 0.4354(3) 0.3098(4) 0.2000(3) 0.0659(15) Uani d . 1 1
H H17 0.4255 0.2641 0.2304 0.079 Uiso calc R 1 1
C C18 0.4665(3) 0.2903(5) 0.1384(3) 0.0730(16) Uani d . 1 1
H H18 0.4771 0.2316 0.1280 0.088 Uiso calc R 1 1
C C19 0.4820(3) 0.3578(5) 0.0919(3) 0.0731(17) Uani d . 1 1
C C20 0.4639(4) 0.4427(5) 0.1086(3) 0.086(2) Uani d . 1 1
H H20 0.4721 0.4882 0.0775 0.103 Uiso calc R 1 1
C C21 0.4338(4) 0.4635(5) 0.1699(3) 0.0790(19) Uani d . 1 1
H H21 0.4234 0.5224 0.1801 0.095 Uiso calc R 1 1
C C22 0.5161(4) 0.3366(7) 0.0265(4) 0.105(3) Uani d . 1 1
H H22A 0.4845 0.3173 -0.0068 0.157 Uiso calc R 1 1
H H22B 0.5476 0.2900 0.0343 0.157 Uiso calc R 1 1
H H22C 0.5382 0.3888 0.0101 0.157 Uiso calc R 1 1
C C23 0.1002(5) 0.2335(6) 0.3442(5) 0.103(3) Uani d . 1 1
C C24 0.1607(4) 0.2096(4) 0.3833(4) 0.0742(17) Uani d . 1 1
C C25 0.1564(4) 0.3841(5) 0.5237(4) 0.0778(18) Uani d . 1 1
C C26 0.0966(6) 0.4461(6) 0.5281(6) 0.113(3) Uani d . 1 1
C C27 0.492(2) 0.9874(19) 0.2155(17) 0.208(19) Uani d P 0.50 1
H H27A 0.4633 0.9869 0.1765 0.250 Uiso d PR 0.50 1
H H27B 0.5342 0.9641 0.2028 0.250 Uiso d PR 0.50 1
Cl Cl1 0.4597(6) 0.9270(7) 0.2879(7) 0.237(5) Uani d P 0.50 1
Cl Cl2 0.5000 1.0900(4) 0.2500 0.248(4) Uani d S 1 2
F F1 0.1098(5) 0.5145(6) 0.5652(7) 0.240(5) Uani d . 1 1
F F2 0.0461(4) 0.4155(6) 0.5494(8) 0.256(7) Uani d . 1 1
F F3 0.0826(5) 0.4838(9) 0.4730(5) 0.254(6) Uani d . 1 1
F F4 0.0783(5) 0.3130(6) 0.3635(7) 0.243(6) Uani d . 1 1
F F5 0.0513(4) 0.1835(5) 0.3474(5) 0.173(3) Uani d . 1 1
F F6 0.1107(5) 0.2523(9) 0.2818(4) 0.227(5) Uani d . 1 1
N N1 0.3618(2) 0.3676(3) 0.3261(2) 0.0531(10) Uani d . 1 1
N N2 0.3449(2) 0.4213(3) 0.3818(2) 0.0549(10) Uani d . 1 1
N N3 0.2959(3) 0.7306(3) 0.6164(3) 0.0643(12) Uani d . 1 1
N N4 0.2681(3) 0.6966(3) 0.6769(3) 0.0636(12) Uani d . 1 1
N N6 0.1987(3) 0.3956(3) 0.7288(3) 0.0693(14) Uani d . 1 1
O O1 0.39189(19) 0.5039(2) 0.30364(17) 0.0555(9) Uani d . 1 1
O O2 0.27373(18) 0.5888(2) 0.60118(17) 0.0529(8) Uani d . 1 1
O O3 0.2097(3) 0.2570(4) 0.3737(3) 0.0918(15) Uani d . 1 1
O O4 0.2010(3) 0.4150(4) 0.4898(3) 0.1042(17) Uani d . 1 1
O O5 0.1528(3) 0.1487(4) 0.4251(3) 0.1084(18) Uani d . 1 1
O O6 0.1497(3) 0.3123(3) 0.5521(3) 0.0916(15) Uani d . 1 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag1 0.1187(5) 0.0412(3) 0.1051(4) -0.0113(2) 0.0456(3) -0.0104(2)
Ag2 0.0806(4) 0.0745(3) 0.0715(3) 0.0062(2) 0.0202(2) 0.0148(2)
C1 0.105(5) 0.058(3) 0.057(3) 0.001(3) 0.017(3) 0.006(3)
C2 0.091(5) 0.073(4) 0.051(3) -0.006(3) 0.007(3) -0.007(3)
C3 0.075(4) 0.058(3) 0.062(3) -0.005(3) 0.012(3) -0.017(3)
C4 0.058(3) 0.044(3) 0.056(3) 0.002(2) 0.004(2) -0.006(2)
C5 0.084(4) 0.044(3) 0.051(3) -0.001(2) 0.008(3) -0.003(2)
C6 0.054(3) 0.048(3) 0.049(3) -0.001(2) 0.005(2) -0.011(2)
C7 0.054(3) 0.043(3) 0.066(3) -0.003(2) 0.000(3) -0.004(2)
C8 0.055(3) 0.045(3) 0.057(3) 0.000(2) 0.001(2) -0.001(2)
C9 0.062(3) 0.044(3) 0.058(3) -0.009(2) 0.004(2) 0.005(2)
C10 0.060(3) 0.046(3) 0.054(3) -0.007(2) 0.004(2) -0.001(2)
C11 0.088(4) 0.055(3) 0.055(3) -0.011(3) 0.005(3) 0.008(2)
C12 0.093(5) 0.044(3) 0.073(4) -0.018(3) 0.009(3) 0.006(3)
C13 0.076(4) 0.045(3) 0.074(4) -0.007(2) 0.000(3) -0.002(2)
C14 0.059(3) 0.050(3) 0.048(3) -0.005(2) 0.006(2) 0.003(2)
C15 0.057(3) 0.048(3) 0.049(3) -0.001(2) 0.006(2) 0.004(2)
C16 0.059(3) 0.059(3) 0.049(3) 0.001(2) 0.008(2) 0.001(2)
C17 0.070(4) 0.064(3) 0.064(4) 0.002(3) 0.012(3) 0.001(3)
C18 0.068(4) 0.086(4) 0.065(4) 0.010(3) 0.012(3) -0.015(3)
C19 0.061(4) 0.103(5) 0.055(3) -0.001(3) 0.006(3) -0.006(3)
C20 0.100(5) 0.098(5) 0.061(4) -0.001(4) 0.027(4) 0.014(3)
C21 0.103(5) 0.071(4) 0.064(4) -0.005(3) 0.030(4) 0.007(3)
C22 0.087(6) 0.154(8) 0.073(5) -0.002(5) 0.026(4) -0.019(5)
C23 0.135(8) 0.079(5) 0.093(6) -0.023(5) 0.000(5) 0.002(4)
C24 0.084(5) 0.065(3) 0.074(4) 0.004(3) 0.024(4) 0.014(3)
C25 0.083(5) 0.075(4) 0.076(4) 0.024(3) 0.009(4) 0.004(3)
C26 0.122(8) 0.086(6) 0.131(8) 0.044(5) 0.042(6) 0.021(5)
C27 0.22(3) 0.14(2) 0.26(5) 0.06(2) 0.07(4) -0.04(2)
Cl1 0.237(11) 0.199(9) 0.275(13) -0.026(8) -0.002(8) 0.069(9)
Cl2 0.256(8) 0.112(4) 0.377(12) 0.000 -0.052(8) 0.000
F1 0.215(9) 0.156(7) 0.349(15) 0.080(7) -0.003(9) -0.114(9)
F2 0.125(6) 0.156(7) 0.487(19) 0.063(5) 0.135(9) 0.084(9)
F3 0.221(10) 0.333(14) 0.210(9) 0.186(10) 0.033(7) 0.097(10)
F4 0.219(10) 0.129(6) 0.380(16) 0.068(6) -0.119(10) -0.029(7)
F5 0.117(5) 0.134(5) 0.269(10) -0.029(4) -0.052(6) 0.028(5)
F6 0.200(9) 0.399(16) 0.082(4) -0.014(9) -0.016(5) 0.009(7)
N1 0.062(3) 0.044(2) 0.054(2) -0.0004(18) 0.014(2) 0.0006(17)
N2 0.065(3) 0.049(2) 0.051(2) -0.0036(18) 0.013(2) 0.0009(18)
N3 0.078(3) 0.048(2) 0.067(3) -0.008(2) 0.011(3) -0.010(2)
N4 0.080(3) 0.044(2) 0.067(3) -0.007(2) 0.016(2) -0.010(2)
N6 0.104(4) 0.040(2) 0.065(3) 0.003(2) 0.016(3) 0.004(2)
O1 0.069(2) 0.0487(18) 0.0485(19) -0.0105(15) 0.0127(17) 0.0020(14)
O2 0.067(2) 0.0395(16) 0.0522(19) -0.0040(14) 0.0056(16) -0.0080(14)
O3 0.086(4) 0.093(3) 0.096(4) -0.006(3) 0.017(3) 0.023(3)
O4 0.094(4) 0.093(4) 0.126(5) 0.011(3) 0.024(3) 0.027(3)
O5 0.124(5) 0.101(4) 0.101(4) -0.016(3) 0.009(3) 0.036(3)
O6 0.101(4) 0.085(3) 0.088(3) 0.028(3) 0.012(3) 0.020(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ag1 Ag2 . . 67.93(11) ?
N1 Ag1 O3 . . 101.49(17) y
N6 Ag1 Ag2 7_556 . 132.79(13) ?
N6 Ag1 N1 7_556 . 157.74(18) y
N6 Ag1 O3 7_556 . 99.4(2) y
O3 Ag1 Ag2 . . 51.41(13) ?
Ag2 Ag2 Ag1 7_556 . 100.26(3) ?
N2 Ag2 Ag1 . . 62.62(10) ?
N2 Ag2 Ag2 . 7_556 162.04(10) ?
O4 Ag2 Ag1 . . 122.37(17) ?
O4 Ag2 Ag2 . 7_556 87.57(14) ?
O4 Ag2 N2 . . 97.09(17) y
O4 Ag2 O5 . 7_556 97.0(2) y
O4 Ag2 O6 . 7_556 159.8(2) y
O5 Ag2 Ag1 7_556 . 138.86(16) ?
O5 Ag2 Ag2 7_556 7_556 92.11(13) ?
O5 Ag2 N2 7_556 . 104.44(17) y
O6 Ag2 Ag1 7_556 . 55.13(13) ?
O6 Ag2 Ag2 7_556 7_556 74.07(14) ?
O6 Ag2 N2 7_556 . 98.03(16) y
O6 Ag2 O5 7_556 7_556 92.1(2) y
C2 C1 H1 . . 118.8 ?
N6 C1 H1 . . 118.8 ?
N6 C1 C2 . . 122.4(6) ?
C1 C2 H2 . . 120.4 ?
C3 C2 C1 . . 119.2(5) ?
C3 C2 H2 . . 120.4 ?
C2 C3 H3 . . 120.5 ?
C2 C3 C4 . . 119.0(5) ?
C4 C3 H3 . . 120.5 ?
C3 C4 C6 . . 121.4(5) ?
C5 C4 C3 . . 118.7(5) ?
C5 C4 C6 . . 119.9(5) ?
C4 C5 H5 . . 118.8 ?
N6 C5 C4 . . 122.4(5) ?
N6 C5 H5 . . 118.8 ?
N4 C6 C4 . . 128.9(5) ?
N4 C6 O2 . . 112.3(4) ?
O2 C6 C4 . . 118.7(4) ?
N3 C7 C8 . . 128.8(5) ?
N3 C7 O2 . . 112.1(5) ?
O2 C7 C8 . . 119.0(4) ?
C9 C8 C7 . . 121.2(5) ?
C9 C8 C13 . . 119.8(5) ?
C13 C8 C7 . . 118.9(5) ?
C8 C9 H9 . . 120.1 ?
C10 C9 C8 . . 119.7(5) ?
C10 C9 H9 . . 120.1 ?
C9 C10 C11 . . 120.3(5) ?
C9 C10 C14 . . 119.8(4) ?
C11 C10 C14 . . 119.8(5) ?
C10 C11 H11 . . 120.1 ?
C12 C11 C10 . . 119.7(6) ?
C12 C11 H11 . . 120.1 ?
C11 C12 H12 . . 119.8 ?
C13 C12 C11 . . 120.4(5) ?
C13 C12 H12 . . 119.8 ?
C8 C13 H13 . . 120.0 ?
C12 C13 C8 . . 119.9(5) ?
C12 C13 H13 . . 120.0 ?
N2 C14 C10 . . 130.8(5) ?
N2 C14 O1 . . 111.8(4) ?
O1 C14 C10 . . 117.5(4) ?
N1 C15 C16 . . 129.9(5) ?
N1 C15 O1 . . 111.0(4) ?
O1 C15 C16 . . 119.0(4) ?
C17 C16 C15 . . 120.9(5) ?
C17 C16 C21 . . 119.0(5) ?
C21 C16 C15 . . 120.1(5) ?
C16 C17 H17 . . 119.8 ?
C16 C17 C18 . . 120.3(6) ?
C18 C17 H17 . . 119.8 ?
C17 C18 H18 . . 119.5 ?
C17 C18 C19 . . 120.9(6) ?
C19 C18 H18 . . 119.5 ?
C18 C19 C22 . . 120.6(7) ?
C20 C19 C18 . . 117.4(6) ?
C20 C19 C22 . . 122.0(7) ?
C19 C20 H20 . . 118.7 ?
C19 C20 C21 . . 122.5(7) ?
C21 C20 H20 . . 118.7 ?
C16 C21 C20 . . 119.9(7) ?
C16 C21 H21 . . 120.1 ?
C20 C21 H21 . . 120.1 ?
C19 C22 H22A . . 109.5 ?
C19 C22 H22B . . 109.5 ?
C19 C22 H22C . . 109.5 ?
H22A C22 H22B . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
F4 C23 C24 . . 110.3(8) ?
F5 C23 C24 . . 119.1(8) ?
F5 C23 F4 . . 104.9(11) ?
F5 C23 F6 . . 108.6(10) ?
F6 C23 C24 . . 113.9(10) ?
F6 C23 F4 . . 97.5(10) ?
O3 C24 C23 . . 116.6(6) ?
O5 C24 C23 . . 114.1(7) ?
O5 C24 O3 . . 129.1(8) ?
O4 C25 C26 . . 113.1(7) ?
O4 C25 O6 . . 132.0(7) ?
O6 C25 C26 . . 114.9(7) ?
F1 C26 C25 . . 110.5(10) ?
F2 C26 C25 . . 117.9(8) ?
F2 C26 F1 . . 106.7(11) ?
F2 C26 F3 . . 106.2(13) ?
F3 C26 C25 . . 114.0(8) ?
F3 C26 F1 . . 99.9(11) ?
C27 C27 H27A 2_655 . 155.9 ?
C27 C27 H27B 2_655 . 92.6 ?
C27 C27 Cl1 2_655 . 47.4(17) ?
C27 C27 Cl2 2_655 . 65.8(12) ?
H27A C27 H27B . . 109.6 ?
Cl1 C27 C27 2_655 2_655 83(3) ?
Cl1 C27 H27A . . 113.2 ?
Cl1 C27 H27A 2_655 . 113.7 ?
Cl1 C27 H27B 2_655 . 23.7 ?
Cl1 C27 H27B . . 110.5 ?
Cl1 C27 Cl1 2_655 . 88(2) ?
Cl1 C27 Cl2 2_655 . 125(3) ?
Cl2 C27 H27A . . 112.4 ?
Cl2 C27 H27B . . 110.5 ?
Cl2 C27 Cl1 . . 100.4(15) ?
C27 Cl1 C27 2_655 . 50(3) ?
C27 Cl1 Cl1 . 2_655 37.2(11) ?
C27 Cl1 Cl1 2_655 2_655 54.6(16) ?
C27 Cl2 C27 . 2_655 48(2) ?
C15 N1 Ag1 . . 130.5(4) ?
C15 N1 N2 . . 107.0(4) ?
N2 N1 Ag1 . . 120.1(3) ?
C14 N2 Ag2 . . 146.2(4) ?
C14 N2 N1 . . 106.4(4) ?
N1 N2 Ag2 . . 107.4(3) ?
C7 N3 N4 . . 106.4(4) ?
C6 N4 N3 . . 106.0(4) ?
C1 N6 Ag1 . 7_556 122.8(4) ?
C5 N6 Ag1 . 7_556 118.9(4) ?
C5 N6 C1 . . 118.3(5) ?
C15 O1 C14 . . 103.9(4) ?
C6 O2 C7 . . 103.2(4) ?
C24 O3 Ag1 . . 134.7(5) ?
C25 O4 Ag2 . . 116.7(5) ?
C24 O5 Ag2 . 7_556 111.7(5) ?
C25 O6 Ag2 . 7_556 127.2(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 Ag2 . 3.3419(7) y
Ag1 N1 . 2.186(4) y
Ag1 N6 7_556 2.170(5) y
Ag1 O3 . 2.504(5) y
Ag2 Ag2 7_556 2.9615(9) y
Ag2 N2 . 2.528(4) y
Ag2 O4 . 2.295(6) y
Ag2 O5 7_556 2.430(6) y
Ag2 O6 7_556 2.423(5) y
Ag2 O3 . 2.646(2) y
C1 H1 . 0.9300 ?
C1 C2 . 1.370(9) ?
C1 N6 . 1.343(8) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.367(9) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.386(8) ?
C4 C5 . 1.377(7) ?
C4 C6 . 1.450(7) ?
C5 H5 . 0.9300 ?
C5 N6 . 1.335(7) ?
C6 N4 . 1.293(6) ?
C6 O2 . 1.349(6) ?
C7 C8 . 1.443(8) ?
C7 N3 . 1.284(7) ?
C7 O2 . 1.361(6) ?
C8 C9 . 1.389(7) ?
C8 C13 . 1.395(7) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.383(7) ?
C10 C11 . 1.389(7) ?
C10 C14 . 1.468(7) ?
C11 H11 . 0.9300 ?
C11 C12 . 1.384(8) ?
C12 H12 . 0.9300 ?
C12 C13 . 1.378(9) ?
C13 H13 . 0.9300 ?
C14 N2 . 1.281(6) ?
C14 O1 . 1.363(6) ?
C15 C16 . 1.451(7) ?
C15 N1 . 1.296(6) ?
C15 O1 . 1.351(6) ?
C16 C17 . 1.382(8) ?
C16 C21 . 1.383(8) ?
C17 H17 . 0.9300 ?
C17 C18 . 1.392(8) ?
C18 H18 . 0.9300 ?
C18 C19 . 1.397(10) ?
C19 C20 . 1.366(10) ?
C19 C22 . 1.490(9) ?
C20 H20 . 0.9300 ?
C20 C21 . 1.384(9) ?
C21 H21 . 0.9300 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 C24 . 1.493(13) ?
C23 F4 . 1.329(12) ?
C23 F5 . 1.248(11) ?
C23 F6 . 1.269(11) ?
C24 O3 . 1.241(8) ?
C24 O5 . 1.235(8) ?
C25 C26 . 1.536(10) ?
C25 O4 . 1.218(9) ?
C25 O6 . 1.220(8) ?
C26 F1 . 1.285(14) ?
C26 F2 . 1.202(12) ?
C26 F3 . 1.248(12) ?
C27 C27 2_655 1.39(7) ?
C27 H27A . 0.9596 ?
C27 H27B . 0.9596 ?
C27 Cl1 . 1.81(3) ?
C27 Cl1 2_655 1.34(3) ?
C27 Cl2 . 1.69(3) ?
Cl1 C27 2_655 1.34(3) ?
Cl1 Cl1 2_655 2.21(3) ?
Cl2 C27 2_655 1.69(3) ?
N1 N2 . 1.397(6) ?
N3 N4 . 1.407(7) ?
N6 Ag1 7_556 2.170(5) ?
O5 Ag2 7_556 2.430(6) ?
O6 Ag2 7_556 2.422(5) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
Ag1 Ag2 N2 C14 . . 166.8(8)
Ag1 Ag2 N2 N1 . . -9.9(3)
Ag1 Ag2 O4 C25 . . 108.1(6)
Ag1 N1 N2 Ag2 . . 15.6(4)
Ag1 N1 N2 C14 . . -162.5(4)
Ag2 Ag1 N1 C15 . . -172.1(5)
Ag2 Ag1 N1 N2 . . -12.1(3)
Ag2 Ag1 O3 C24 . . -133.6(7)
Ag2 Ag2 N2 C14 7_556 . 148.1(6)
Ag2 Ag2 N2 N1 7_556 . -28.6(6)
Ag2 Ag2 O4 C25 7_556 . 7.5(6)
C1 C2 C3 C4 . . -3.8(10)
C2 C1 N6 Ag1 . 7_556 -177.1(5)
C2 C1 N6 C5 . . -0.2(11)
C2 C3 C4 C5 . . 3.0(9)
C2 C3 C4 C6 . . -177.5(6)
C3 C4 C5 N6 . . -0.8(9)
C3 C4 C6 N4 . . 2.4(9)
C3 C4 C6 O2 . . 177.7(5)
C4 C5 N6 Ag1 . 7_556 176.4(5)
C4 C5 N6 C1 . . -0.6(10)
C4 C6 N4 N3 . . 176.4(5)
C4 C6 O2 C7 . . -176.4(5)
C5 C4 C6 N4 . . -178.2(6)
C5 C4 C6 O2 . . -2.8(8)
C6 C4 C5 N6 . . 179.7(6)
C7 C8 C9 C10 . . -177.6(5)
C7 C8 C13 C12 . . 178.4(6)
C7 N3 N4 C6 . . -1.0(6)
C8 C7 N3 N4 . . -177.4(6)
C8 C7 O2 C6 . . 178.1(5)
C8 C9 C10 C11 . . 0.0(9)
C8 C9 C10 C14 . . 177.9(5)
C9 C8 C13 C12 . . 0.3(9)
C9 C10 C11 C12 . . -1.3(10)
C9 C10 C14 N2 . . 1.2(9)
C9 C10 C14 O1 . . -178.7(5)
C10 C11 C12 C13 . . 2.1(11)
C10 C14 N2 Ag2 . . 2.5(12)
C10 C14 N2 N1 . . 179.1(6)
C10 C14 O1 C15 . . 179.8(5)
C11 C10 C14 N2 . . 179.0(6)
C11 C10 C14 O1 . . -0.9(8)
C11 C12 C13 C8 . . -1.6(10)
C13 C8 C9 C10 . . 0.5(9)
C14 C10 C11 C12 . . -179.1(6)
C15 C16 C17 C18 . . -176.4(6)
C15 C16 C21 C20 . . 177.3(7)
C15 N1 N2 Ag2 . . 179.8(3)
C15 N1 N2 C14 . . 1.7(6)
C16 C15 N1 Ag1 . . -20.1(9)
C16 C15 N1 N2 . . 177.9(5)
C16 C15 O1 C14 . . -178.6(5)
C16 C17 C18 C19 . . 0.1(10)
C17 C16 C21 C20 . . 0.3(11)
C17 C18 C19 C20 . . -1.7(10)
C17 C18 C19 C22 . . 179.1(7)
C18 C19 C20 C21 . . 2.6(12)
C19 C20 C21 C16 . . -1.9(12)
C21 C16 C17 C18 . . 0.6(10)
C22 C19 C20 C21 . . -178.1(8)
C23 C24 O3 Ag1 . . -108.5(7)
C23 C24 O5 Ag2 . 7_556 -139.8(6)
C26 C25 O4 Ag2 . . -173.2(6)
C26 C25 O6 Ag2 . 7_556 159.1(6)
C27 C27 Cl1 Cl1 2_655 2_655 -82(4)
Cl1 C27 Cl1 C27 2_655 2_655 82(4)
Cl1 C27 Cl2 C27 . 2_655 33.2(19)
Cl1 C27 Cl2 C27 2_655 2_655 -62(3)
Cl2 C27 Cl1 C27 . 2_655 -42.7(16)
Cl2 C27 Cl1 Cl1 . 2_655 -125(3)
F4 C23 C24 O3 . . -64.8(12)
F4 C23 C24 O5 . . 109.8(10)
F5 C23 C24 O3 . . 173.9(9)
F5 C23 C24 O5 . . -11.5(13)
F6 C23 C24 O3 . . 43.6(12)
F6 C23 C24 O5 . . -141.7(10)
N1 Ag1 Ag2 Ag2 . 7_556 -179.31(13)
N1 Ag1 Ag2 N2 . . 6.46(18)
N1 Ag1 Ag2 O4 . . 87.0(2)
N1 Ag1 Ag2 O5 . 7_556 -74.0(2)
N1 Ag1 Ag2 O6 . 7_556 -117.1(2)
N1 Ag1 O3 C24 . . 177.2(7)
N1 C15 C16 C17 . . -17.9(10)
N1 C15 C16 C21 . . 165.1(6)
N1 C15 O1 C14 . . 1.2(6)
N2 Ag2 O4 C25 . . 170.1(6)
N2 C14 O1 C15 . . -0.1(6)
N3 C7 C8 C9 . . 174.8(6)
N3 C7 C8 C13 . . -3.3(9)
N3 C7 O2 C6 . . -0.3(6)
N4 C6 O2 C7 . . -0.3(6)
N6 Ag1 Ag2 Ag2 7_556 7_556 -9.1(2)
N6 Ag1 Ag2 N2 7_556 . 176.7(2)
N6 Ag1 Ag2 O4 7_556 . -102.7(3)
N6 Ag1 Ag2 O5 7_556 7_556 96.2(3)
N6 Ag1 Ag2 O6 7_556 7_556 53.2(3)
N6 Ag1 N1 C15 7_556 . 27.1(8)
N6 Ag1 N1 N2 7_556 . -172.9(5)
N6 Ag1 O3 C24 7_556 . 4.9(7)
N6 C1 C2 C3 . . 2.4(11)
O1 C14 N2 Ag2 . . -177.6(5)
O1 C14 N2 N1 . . -1.0(6)
O1 C15 C16 C17 . . 161.9(5)
O1 C15 C16 C21 . . -15.1(8)
O1 C15 N1 Ag1 . . 160.1(3)
O1 C15 N1 N2 . . -1.9(6)
O2 C6 N4 N3 . . 0.8(6)
O2 C7 C8 C9 . . -3.3(8)
O2 C7 C8 C13 . . 178.6(5)
O2 C7 N3 N4 . . 0.8(6)
O3 Ag1 Ag2 Ag2 . 7_556 53.94(15)
O3 Ag1 Ag2 N2 . . -120.29(19)
O3 Ag1 Ag2 O4 . . -39.7(2)
O3 Ag1 Ag2 O5 . 7_556 159.3(2)
O3 Ag1 Ag2 O6 . 7_556 116.2(2)
O3 Ag1 N1 C15 . . -132.3(5)
O3 Ag1 N1 N2 . . 27.6(4)
O3 C24 O5 Ag2 . 7_556 34.0(10)
O4 Ag2 N2 C14 . . 43.9(7)
O4 Ag2 N2 N1 . . -132.8(3)
O4 C25 C26 F1 . . -70.3(12)
O4 C25 C26 F2 . . 166.6(13)
O4 C25 C26 F3 . . 41.2(15)
O4 C25 O6 Ag2 . 7_556 -17.5(14)
O5 Ag2 N2 C14 7_556 . -55.3(7)
O5 Ag2 N2 N1 7_556 . 128.1(3)
O5 Ag2 O4 C25 7_556 . -84.3(6)
O5 C24 O3 Ag1 . . 77.9(11)
O6 Ag2 N2 C14 7_556 . -149.6(7)
O6 Ag2 N2 N1 7_556 . 33.8(4)
O6 Ag2 O4 C25 7_556 . 31.9(10)
O6 C25 C26 F1 . . 112.5(11)
O6 C25 C26 F2 . . -10.6(17)
O6 C25 C26 F3 . . -136.0(12)
O6 C25 O4 Ag2 . . 3.4(13)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
0 0 -2 74.0248 28.2562
0 0 -3 41.8192 33.4689
0 0 -4 50276.6 706.634
0 0 5 24.5136 35.9092
0 0 5 19.0968 49.1958
0 0 6 267783 2072.96
0 0 -6 268689 2046.08
0 0 6 268146 1705.07
0 0 -7 10.7474 53.1007
0 0 7 3.45706 46.5677
0 0 7 93.1794 47.0403
0 0 7 84.845 53.8416
0 0 7 -19.497 62.2087
0 0 -8 55826.8 1100.5
0 0 8 55139.3 1005.43
0 0 8 56508 1158.95
0 0 8 55575.9 910.792
0 0 9 118.544 63.0387
0 0 9 -11.584 65.6497
0 0 10 79851.4 1259.47
0 0 10 78673.7 1388.31
0 0 11 27.0803 101.231
0 0 11 69.0816 89.3544
0 0 12 51884.2 1298.51
0 0 13 -29.4767 116.509
0 0 14 56863 1521.97
0 0 15 6.12159 106.882
0 0 16 4915.61 494.518
0 0 16 5075.58 512.563
0 0 17 39.684 100.378
0 0 17 -66.6386 127.506
0 0 18 7021.81 637.772
0 0 19 22.4768 116.179
0 0 20 8918.34 738.711
0 0 21 -25.5113 142.346
0 0 22 34.0522 125.651
0 0 22 -953.827 376.755
0 0 23 -20.2204 143.467
0 0 23 -17.0432 217.045
0 -2 0 304039 1193.06
0 2 0 299047 1218.37
0 -2 -1 35153.2 507.903
0 -2 -1 38982.2 333.264
0 2 1 37058.9 437.413
0 -2 -1 38014.2 398.675
0 2 -1 36638.3 471.16
0 2 -2 9095.42 268.379
0 -2 -2 8904.68 227.252
0 -2 -3 22836.4 398.389
0 2 -3 24245.8 491.768
0 -2 -4 27005.8 484.786
0 2 -4 28007 588.222
0 2 4 27337 495.713
0 2 5 8730.57 332.946
0 2 5 8660.65 313.226
0 -2 -5 9247.62 321.069
0 -2 5 8766.37 308.696
0 2 -5 9002.32 369.968
0 2 -5 8814.37 302.775
0 2 -6 91312.5 1028.22
0 2 6 90795.4 1135.92
0 -2 -6 90452.7 1109.32
0 2 6 89768.7 1103.34
0 2 6 88416.5 1142.06
0 -2 6 89841.6 1304.32
0 -2 6 89752.9 1088.35
0 2 -6 92373.9 1279.74
0 2 7 32254.3 719.966
0 -2 -7 32208.8 732.652
0 2 7 32462.4 725.251
0 -2 7 32904.3 857.122
0 -2 7 32227.9 705.668
0 -2 7 31974.7 543.4
0 2 -7 31683.9 640.343
0 2 -7 32597.5 817.656
0 2 7 30775.7 731.082
0 -2 8 16894.7 439.071
0 2 8 15694.7 542.704
0 2 -8 17014.4 490.004
0 -2 -8 17163.5 588.094
0 2 8 16295.2 566.731
0 2 8 16599.8 561.718
0 -2 8 16574.7 547.987
0 -2 9 27260.7 853.694
0 2 9 26506.6 750.776
0 -2 -9 26649.8 790.619
0 2 -9 25980.1 634.034
0 2 9 25157.2 753.11
0 2 9 26570.1 761.481
0 -2 9 26218 742.019
0 -2 10 1739.68 240.021
0 -2 10 1589.52 208.471
0 2 10 1550.91 205.953
0 2 10 1761.37 221.273
0 2 10 1529.24 203.808
0 2 11 36629.4 1033.88
0 -2 11 35180.7 988.738
0 2 11 35498.8 982.684
0 2 12 2450.86 292.742
0 -2 12 2687.44 297.846
0 2 13 10774.1 643.294
0 -2 13 10110.4 607.476
0 2 14 19547.6 920.26
0 -2 14 19809.1 896.651
0 -2 15 2770.19 366.659
0 2 15 2626.41 360.004
0 2 16 372.168 173.228
0 -2 16 137.837 124.98
0 2 16 412.881 162.588
0 2 -16 266.594 137.465
0 -2 16 139.888 124.539
0 2 17 2351.92 357.391
0 2 17 2647.36 391.957
0 2 17 2663.17 380.699
0 -2 17 2394.03 376.841
0 2 -17 2031.8 331.142
0 -2 17 2353.03 365.427
0 2 18 3508.59 464.092
0 -2 18 4230.38 502.97
0 2 -18 3772.78 443.073
0 -2 19 11.1325 116.74
0 2 19 -19.9831 139.433
0 2 -19 158.381 118.052
0 -2 20 1282.45 301.155
0 2 20 1130.2 283.671
0 2 -20 752.399 206.669
0 2 21 230.425 289.701
0 2 -21 398.473 138.997
0 -2 21 976.239 275.327
0 -2 21 478.41 224.906
0 2 21 804.799 254.449
0 -2 22 -170.835 229.526
0 2 22 -46.1585 132.238
0 2 22 -62.9916 259.341
0 2 23 277.903 232.669
0 -2 23 1854.04 856.056
0 2 23 1487.54 300.02
0 -2 23 273.504 220.769
0 4 0 87297.8 951.497
0 4 0 87161.2 907.258
0 -4 0 88525.5 925.529
0 4 0 88080.6 954.56
0 4 1 14384.3 401.781
0 -4 1 13402.6 384.739
0 -4 -1 13771.1 346.641
0 4 1 13806.2 383.521
0 4 1 13836.3 440.762
0 4 -1 13503.6 413.027
0 4 1 13456.5 360.928
0 -4 -1 14358.5 342.484
0 4 -1 13749.9 399.675
0 -4 -2 165344 1324.55
0 4 2 161615 1261.64
0 -4 -2 160931 1156.96
0 4 -2 162371 1452.58
0 -4 2 156990 1430.79
0 4 -2 158319 1377.9
0 4 2 162710 1397.94
0 -4 -3 33764.2 728.13
0 4 3 34696.5 645.448
0 4 3 35152.7 687.577
0 -4 -3 35968.6 532.251
0 -4 3 34175 714.957
0 -4 -3 35919.5 545.685
0 4 -3 36544.3 737.867
0 -4 -4 74923.7 877.569
0 -4 -4 72770.5 1079.6
0 4 -4 73177 1042.11
0 -4 -4 73048.7 830.738
0 4 4 71685.2 1002.93
0 4 -4 74384.8 1137
0 -4 4 71268.1 1131.58
0 4 4 69907.3 828.574
0 4 4 74281.5 1066.6
0 -4 5 104547 1469.28
0 4 5 105310 1141.6
0 -4 5 108018 1074.69
0 4 5 107990 1375.24
0 4 5 108757 1316.12
0 4 -5 107498 1470.04
0 4 -5 108742 1321.48
0 -4 -5 112304 1325.82
0 -4 -5 110204 1194.36
0 -4 -5 107864 1153.69
0 4 6 73323.5 1044.98
0 4 6 75701.8 1169.59
0 -4 -6 75402.6 1031.28
0 4 -6 75727.6 1146.79
0 -4 6 74373.5 986.882
0 -4 -6 75263.2 1099.87
0 -4 -6 75803.4 1138.66
0 4 6 77116.8 1235.01
0 4 -7 75757 1196.72
0 -4 -7 79382 1236.66
0 4 7 75634 1155.09
0 -4 7 74513.4 1079.58
0 4 7 76357.9 1252.63
0 -4 -7 78855.5 1143.03
0 4 7 78187.6 1326.85
0 4 8 55444.8 1072.27
0 4 8 55817.8 1141.63
0 4 8 58862.1 1224.64
0 4 -8 56464.8 1082.83
0 -4 8 56751.4 1019.66
0 -4 -8 57898.7 1127.59
0 4 9 73733.5 1333.62
0 4 9 73566.3 1391.05
0 -4 9 72219.2 1238.26
0 4 9 75961.5 1473.36
0 4 -9 73925.7 1278.27
0 4 10 10810.3 573.313
0 4 10 11327 612.399
0 -4 10 10832.1 517.147
0 4 -10 11158.6 521.143
0 4 10 11449.6 562.498
0 4 11 19262.1 805.75
0 4 11 18848.7 772.316
0 4 11 19160.1 831.234
0 -4 11 18933.5 874.713
0 -4 11 18907.4 736.697
0 -4 12 1956.24 261.599
0 4 12 2079.16 304.067
0 4 12 1967.79 275.181
0 -4 13 10199.7 609.048
0 4 13 12282.1 705.915
0 4 14 2038.78 312.185
0 -4 14 2352.97 321.416
0 4 15 2415.39 353.067
0 4 15 2516.54 352.732
0 4 -15 2521.49 366.263
0 -4 15 2358.42 385.376
0 4 15 2691.66 390.108
0 -4 15 2826.96 363.262
0 4 16 20184.8 1057.73
0 -4 16 21131.8 1014.99
0 4 16 21401.7 1094.53
0 4 16 21678.6 1058.75
0 4 -16 21423.1 1075.3
0 4 17 335.85 157.048
0 4 -17 802.33 245.456
0 -4 17 546.108 198.425
0 4 -18 811.197 239.522
0 4 18 479.55 209.596
0 4 19 6160.28 612.76
0 4 -19 6256.74 573.949
0 -4 20 158.138 206.685
0 4 20 608.776 246.703
0 4 -20 352.031 158.053
0 4 20 62.4673 301.994
0 4 21 2181.75 363.409
0 4 -21 1807.38 281.982
0 4 22 778.286 235.914
0 4 22 174.058 204.335
0 4 -22 497.346 134.571
0 -4 23 833.19 721.858
0 4 23 1029.81 246.331
0 4 23 88.0487 250.576
0 6 0 29896.2 708.78
0 -6 0 30984 699.913
0 6 0 31889.5 684.769
0 6 0 30480.3 750.919
0 6 1 1207 148.172
0 6 1 1272.38 151.802
0 -6 -1 1192.81 133.791
0 6 -1 1148.52 131.908
0 -6 1 1251.88 153.813
0 6 -1 1099.79 149.499
0 6 -1 1249.64 153.218
0 6 1 1180.6 143.193
0 6 2 252520 2100.48
0 6 -2 250864 1773.96
0 -6 2 251768 2227.27
0 6 -2 251933 2161.1
0 -6 -2 246690 1823.77
0 6 -2 253296 2279.72
0 6 2 243041 1941.14
0 6 2 248598 1877.57
0 6 -2 243927 2401.07
0 6 -3 5521.78 350.889
0 6 3 5591.18 296.584
0 -6 3 5474.57 343.693
0 -6 -3 5694.66 268.333
0 6 -3 5345.79 327.531
0 -6 -3 5840.39 270.992
0 6 3 5401.95 329.915
0 6 -3 5466.08 252.292
0 6 3 5459.62 303.917
0 6 -4 10684.5 475.242
0 6 4 10310.5 474.328
0 6 4 10505 444.335
0 6 -4 10512.4 482.727
0 6 -5 34408.8 886.021
0 6 5 32905.2 835.844
0 6 -6 6963.69 418.396
0 6 6 7074.82 440.328
0 6 6 6568.59 405.701
0 6 -7 7494.28 447.953
0 6 7 7858.84 460.385
0 6 7 7935.4 493.066
0 6 8 702.499 173.681
0 6 -8 574.091 148.84
0 6 8 648.598 166.174
0 6 -9 23935.6 851.189
0 6 9 24603.7 901.547
0 6 9 24856.8 963.905
0 6 -10 43672.5 1191.67
0 6 10 44592.4 1347.58
0 6 11 4735.38 476.055
0 6 -11 4480.26 399.341
0 -6 12 2701.63 393.015
0 6 12 2228.09 354.501
0 6 13 4173.81 483.424
0 6 -13 4959.5 490.142
0 6 13 4204.09 492.367
0 6 13 4440.78 461.459
0 6 13 4062.38 624.597
0 6 -14 389.866 175.394
0 6 14 398.551 189.491
0 6 -14 258.514 149.676
0 6 14 237.325 168.365
0 -6 14 472.231 186.428
0 6 15 866.766 244.146
0 6 -15 754.255 220.775
0 6 15 889.36 255.822
0 -6 15 981.599 261.55
0 6 -15 1074.2 266.574
0 6 16 1704.95 311.04
0 6 -16 2167 370.117
0 6 16 1857.18 336.04
0 6 -17 727.279 226.813
0 6 17 673.981 214.942
0 6 17 1177.29 290.198
0 6 18 6083.41 594.799
0 6 18 5430.74 554.423
0 6 -18 5243.14 545.4
0 6 19 48.3337 117.931
0 6 19 186.129 234.799
0 6 -19 115.689 136.056
0 6 19 -102.779 195.177
0 6 20 884.818 228.747
0 6 -20 928.721 218.703
0 6 -21 172.288 108.159
0 6 21 231.374 140.849
0 6 22 182.901 134.838
0 6 -22 126 83.672
0 6 22 168.586 310.21
0 8 0 1265.07 190.348
0 8 0 1189.36 168.571
0 8 1 22524.4 717.713
0 8 -1 21614.1 744.878
0 8 -1 21799.8 661.88
0 8 1 21556.2 714.701
0 8 2 98043.3 1523.41
0 8 -2 99640.4 1359.55
0 8 -2 98897.4 1625.77
0 8 3 0.17867 81.6369
0 8 -3 205.132 106.942
0 8 -4 19584.6 763.086
0 8 4 20189.2 771.161
0 8 -5 12114.1 612.941
0 8 5 12234.5 625.035
0 8 -6 6780 481.316
0 8 6 6352.84 479.319
0 8 -7 73812.1 1614.7
0 8 7 74310.4 1686.86
0 8 8 18029.9 874.404
0 8 -8 18464.5 833.29
0 8 -9 250.611 138.786
0 8 9 327.196 167.511
0 8 -10 12221 713.671
0 8 10 12941.4 811.014
0 8 11 2148.88 325.685
0 8 -11 2302.93 327.972
0 8 11 2401.53 455.056
0 8 -11 1950.89 337.415
0 8 -11 1746.37 296.349
0 8 11 1910.43 349.046
0 8 -12 15355.4 845.143
0 -8 12 15644.7 887.614
0 -8 12 15743.8 1034.24
0 8 12 15667.1 963.971
0 8 12 16228.1 924.845
0 8 12 15204.9 1177.6
0 8 -12 16702.3 1006.18
0 8 -12 15312.5 887.01
0 8 12 17550.8 1248.64
0 8 13 14116.9 946.015
0 8 13 14389.7 1208.11
0 8 -13 12358.5 814.195
0 8 13 13576.4 1120.33
0 8 -13 13454.4 917.148
0 -8 13 11874.3 808.583
0 -8 13 12834.4 959.42
0 8 13 13430.4 862.105
0 8 -14 752.89 252.743
0 8 14 1434.39 478.668
0 8 14 564.929 203.651
0 8 14 873.616 370.932
0 -8 14 891.614 259.466
0 8 -14 834.677 236.586
0 8 -15 20.6055 137.018
0 8 15 124.916 149.935
0 8 -15 232.125 150.127
0 -8 15 139.485 163.199
0 8 16 9586.15 760.636
0 8 -16 8017.95 693.143
0 8 -16 8708.19 702.184
0 8 16 8422.05 654.28
0 8 17 665.076 233.233
0 8 -17 216.896 161.514
0 8 17 381.908 175.162
0 8 18 62.549 92.5719
0 8 -18 42.4707 131.949
0 8 19 52.4818 155.344
0 8 -19 305.855 141.864
0 8 19 360.542 148.156
0 8 20 93.9428 130.462
0 8 20 67.8926 99.3244
0 8 -20 113.18 110.729
0 -8 21 1588.7 862.285
0 8 -21 377.221 131.873
0 10 0 481.872 127.165
0 10 0 543.006 157.779
0 10 1 30357.8 980.81
0 10 -1 30732.5 1047.08
0 10 1 30615.4 1025.85
0 10 2 1415.37 229.151
0 10 -2 1595.19 247.854
0 10 3 151.714 92.8535
0 10 -3 156.319 127.549
0 10 4 469.511 180.384
0 10 -4 411.242 147.907
0 10 5 3509.87 392.072
0 10 -5 3786.75 402.171
0 10 -6 5378.48 494.326
0 10 6 4818.07 462.966
0 10 -7 45253.9 1430.99
0 10 7 47460.5 1505.17
0 10 -8 5899.27 575.871
0 10 8 5026.52 517.988
0 10 8 5142.32 509.392
0 10 8 4365.06 583.104
0 10 -8 4971.52 495.935
0 10 8 4858.24 485.409
0 10 9 112.344 99.7471
0 10 -9 269.452 153.314
0 10 9 30.0067 192.522
0 10 -9 333.838 172.567
0 10 9 116.259 184.15
0 10 9 159.828 156.355
0 10 -9 -24.345 133.961
0 10 9 149.802 149.187
0 10 -10 6662.67 589.178
0 10 10 5939.21 561.214
0 10 10 6256.99 762.529
0 10 -10 5816.88 585.89
0 10 10 6481.58 625.133
0 10 -10 6243.07 633.833
0 10 10 5336.41 546.643
0 10 11 17973.4 1336.6
0 10 11 15126.5 889.964
0 10 -11 15487.2 906.233
0 10 -11 17101.4 1053.76
0 10 -11 15829.6 959.981
0 10 11 15887.2 949.306
0 -10 11 16267.3 1086.18
0 10 11 16727.3 1025.77
0 10 -12 1462.89 314.034
0 10 12 1341.99 437.622
0 10 -12 1975.81 381.03
0 -10 12 2272.16 419.727
0 10 12 1519.11 332.062
0 10 12 1586.19 327.178
0 10 -12 1581.78 316.015
0 10 12 1821.87 324.998
0 10 -13 8786.26 771.9
0 10 13 8909.51 985.494
0 10 13 8302.62 717.28
0 10 -13 7024.51 648.475
0 10 -14 -76.2525 126.013
0 10 14 -30.1253 149.462
0 10 -14 165.911 171.61
0 10 14 274.957 288.236
0 10 15 2.41827 165.816
0 10 -15 -101.787 156.492
0 10 -15 66.4803 131.822
0 10 -16 797.232 221.616
0 10 16 1106.36 283.544
0 10 17 258.478 183.951
0 10 -17 477.143 179.812
0 10 18 386.07 167.191
0 10 -18 144.856 128.274
0 10 -19 128.781 92.9143
0 10 19 189.698 148.293
0 10 -20 62.3937 84.0061
0 12 0 68440.6 1974.32
0 12 0 70289.1 1823.81
0 12 -1 18371.3 945.814
0 12 1 18648.6 1054.16
0 12 -1 18711.6 1024.82
0 12 1 19285 1037.27
0 12 -1 18518.8 991.899
0 12 2 2703.84 338.331
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24 4 2 80.8612 82.2084
24 4 3 59.947 70.606
24 4 4 102.488 75.7072
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